Information card for entry 4126386

Structure parameters

• Common name: mg081
• Formula: C83 H91 B2 N8 P Th
• Calculated formula: C83 H91 B2 N8 P Th
• SMILES: C12N(C=CN1[BH2]1N3C(N(C=C3)c3c(cc(cc3C)C)C)=[Th]34=21(=C1N(C=CN1[BH2]N1C=3N(C=C1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[C](Cc1ccccc1)(c1ccccc1)=[P]4c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1
• Title of publication: Thorium Metallacycle Facilitates Catalytic Alkyne Hydrophosphination.
• Authors of publication: Garner, Mary E.; Parker, Bernard F.; Hohloch, Stephan; Bergman, Robert G.; Arnold, John
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.5152 ± 0.0006 Å
• b: 21.5636 ± 0.0008 Å
• c: 22.0605 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7380.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No